Chemical ID: 4311960

c1ccc(cc1)C(=O)CC2c3ccccc3C(=O)O2
Chemical ID:
4311960
Name [?]:
3-phenacyl-3H-isobenzofuran-1-one
SMILES [?]:
c1ccc(cc1)C(=O)CC2c3ccccc3C(=O)O2
InChi [?]:
InChI=1/C16H12O3/c17-14(11-6-2-1-3-7-11)10-15-12-8-4-5-9-13(12)16(18)19-15/h1-9,15H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,14,3,5,12,15,9,4,11,16,7,10,17,8,18,19/E:(2,3)(6,7)/rA:19cCCCCCCCOCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;s10s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12O3
All Atoms:19
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:7.07596
Area:440.988
Solvation:-3.94873
Coulombic:-28.3252
Bond Count [?]
All:21
Single:13
Double:8
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:252.265
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.23
LogP (Chemaxon):2.64

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Descriptor Annotations

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